CID 70392

Brn 2657000

Structural Information

Molecular Formula
C11H17NO3S2
SMILES
C1=CC=C(C=C1)CCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H17NO3S2/c13-17(14,15)16-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,13,14,15)
InChIKey
XENUZQKXLSDMDY-UHFFFAOYSA-N
Compound name
3-(2-sulfosulfanylethylamino)propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.06497 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.072246 159.3
[M+Na]+ 298.054188 164.9
[M-H]- 274.057694 160.4
[M+NH4]+ 293.098793 174.7
[M+K]+ 314.028128 159.2
[M+H-H2O]+ 258.062230 152.6
[M+HCOO]- 320.063171 171.0
[M+CH3COO]- 334.078821 192.9
[M+Na-2H]- 296.039636 162.1
[M]+ 275.06442142 162.2
[M]- 275.06551858 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.